![]() |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp. |
Calculated frequencies that differ from experiment by more than 400 cm-1 or have a ratio with experiment outside of 0.7 to 1.2 are listed
Calculated vibrational frequencies ("theory" in table) are calculated at
CID/CEP-31G
Calculated values were scaled by 0.924.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 876 | -276 | 1.315 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 377 | -140 | 1.372 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 714 | -236 | 1.330 |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 389 | -166 | 1.426 | |
IBr | Iodine monobromide | 1 | Σ | 267 | 197 | -70 | 1.356 | |
ICl | Iodine monochloride | 1 | Σ | 381 | 286 | -95 | 1.333 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2995 | 1119 | 0.626 | |
BF | Boron monofluoride | 1 | Σ | 1379 | 1059 | -320 | 1.302 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 114 | -44 | 1.385 |